Evangelia Kalligiannaki

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Using the probabilistic language of conditional expectations we reformulate the force matching method for coarse-graining of molecular systems as a projection on spaces of coarse observables. A practical outcome of this probabilistic description is the link of the force matching method with thermodynamic integration. This connection provides a way to(More)
In this paper, we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular dynamics. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general(More)
We present a new framework for constructing parallel algorithms for lattice Kinetic Monte Carlo (KMC) simulations. These algorithms have the capacity to simulate a wide range of spatio-temporal scales of spatially distributed, non-equilibrium physiochemi-cal processes with complex chemistry and transport micro-mechanisms, while they can be tailored to(More)
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